TaICl3
Alexandria ALEXAlex-ID: agm005888674 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7537_spg13
Ta(ICl)2 Ta2Cl5 TaCl5
2023-07-03 08:53:43.376324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005888674).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005888674
data_agm005888674
_cell_length_a 8.87265
_cell_length_b 11.16150
_cell_length_c 11.35707
_cell_angle_alpha 90.00001
_cell_angle_beta 89.69702
_cell_angle_gamma 90.00000
_cell_volume 1124.69853
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta1 Ta 0.06443 0.40298 0.07950 1.00000
Ta2 Ta 0.06443 0.59702 0.57950 1.00000
Ta3 Ta 0.93557 0.40298 0.42050 1.00000
Ta4 Ta 0.93557 0.59702 0.92050 1.00000
I1 I 0.91787 0.16061 0.41095 1.00000
I2 I 0.08213 0.16061 0.08905 1.00000
I3 I 0.91787 0.83939 0.91095 1.00000
I4 I 0.08213 0.83939 0.58905 1.00000
Cl1 Cl 0.68935 0.42923 0.47495 1.00000
Cl2 Cl 0.68935 0.57077 0.97495 1.00000
Cl3 Cl 0.16709 0.59468 0.79705 1.00000
Cl4 Cl 0.05504 0.62753 0.10500 1.00000
Cl5 Cl 0.16709 0.40532 0.29705 1.00000
Cl6 Cl 0.31065 0.57077 0.52505 1.00000
Cl7 Cl 0.94496 0.62753 0.39500 1.00000
Cl8 Cl 0.83291 0.59468 0.70295 1.00000
Cl9 Cl 0.94496 0.37247 0.89500 1.00000
Cl10 Cl 0.83291 0.40532 0.20295 1.00000
Cl11 Cl 0.31065 0.42923 0.02505 1.00000
Cl12 Cl 0.05504 0.37247 0.60500 1.00000
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